# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 25 05:22:37 2021
#   Inital geometry file: a 174 line input string
#   Ligand name: 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(COC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O)c3cccc(Cl)c3
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 TKP  TKP  '2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate'  ligand  76  36  .  2022-03-23  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TKP
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 TKP  C29  C   CH3   0  -0.673  25.0932  25.3278  -33.8746
 TKP  C01  C   CH3   0  -0.637  23.1954  25.5738  -35.4612
 TKP  C02  C   CT    0  -0.243  24.1255  24.5625  -34.7779
 TKP  C03  C   CH2   0  -0.122  23.2487  23.6503  -33.9194
 TKP  C05  C   C     0   0.769  23.5045  21.7522  -32.5470
 TKP  C30  C   CR6   0   0.209  24.8398  23.7329  -35.8391
 TKP  C31  C   CR16  0  -0.273  24.0841  22.9688  -36.7306
 TKP  C32  C   CR6   0  -0.027  24.7075  22.2111  -37.7055
 TKP  C34  C   CR16  0  -0.237  26.0875  22.1853  -37.8364
 TKP  C35  C   CR16  0  -0.240  26.8383  22.9438  -36.9538
 TKP  C36  C   CR16  0  -0.323  26.2249  23.7055  -35.9666
 TKP  O04  O   O2    0  -0.478  24.0780  22.6357  -33.3649
 TKP  O28  O   O     0  -0.508  22.3357  21.7832  -32.2198
 TKP  CL3  CL  CL    0  -0.134  23.7342  21.2685  -38.7920
 TKP  N06  N   NH1   0  -0.660  24.3837  20.8108  -32.1513
 TKP  C07  C   CH1   0  -0.209  24.0288  19.8664  -31.1234
 TKP  C15  C   C     0   0.570  23.8175  20.5846  -29.7893
 TKP  O27  O   O     0  -0.496  24.5590  21.4894  -29.4380
 TKP  C08  C   CH2   0  -0.453  25.1358  18.8215  -30.9763
 TKP  C09  C   CH1   0  -0.227  25.2543  17.8654  -32.1637
 TKP  C10  C   CH2   0  -0.426  24.0690  16.9013  -32.2309
 TKP  C11  C   CH2   0  -0.428  24.1993  15.9064  -33.3797
 TKP  C12  C   CH2   0  -0.430  25.5101  15.1323  -33.2919
 TKP  C13  C   CH2   0  -0.433  26.6987  16.0859  -33.2366
 TKP  C14  C   CH2   0  -0.417  26.5631  17.0782  -32.0858
 TKP  C20  C   C     0   0.571  19.3560  22.7577  -29.0050
 TKP  N21  N   NH1   0  -0.630  19.4304  24.0673  -29.2929
 TKP  C22  C   CH2   0  -0.260  20.7793  24.5660  -29.4659
 TKP  C23  C   CH2   0  -0.467  21.6098  23.5019  -28.7478
 TKP  C19  C   CH1   0  -0.423  20.7786  22.2307  -28.9130
 TKP  C18  C   CH2   0  -0.432  20.9561  21.1699  -27.8406
 TKP  C17  C   CH1   0  -0.138  22.3805  20.6164  -27.7770
 TKP  N16  N   NH1   0  -0.619  22.7925  20.1135  -29.0685
 TKP  C25  C   CH2   0  -0.120  22.4834  19.5268  -26.7210
 TKP  O26  O   OH1   0  -0.663  23.8151  19.0820  -26.6528
 TKP  H20  H   HCH3  0   0.244  24.5277  25.9027  -33.1393
 TKP  H21  H   HCH3  0   0.243  25.7709  24.6690  -33.3320
 TKP  H22  H   HCH3  0   0.239  25.6960  26.0374  -34.4433
 TKP  H23  H   HCH3  0   0.238  22.6543  26.1632  -34.7187
 TKP  H24  H   HCH3  0   0.245  23.7701  26.2628  -36.0807
 TKP  H25  H   HCH3  0   0.237  22.4575  25.0877  -36.1008
 TKP  H26  H   HCH2  0   0.242  22.7773  24.2384  -33.1264
 TKP  H27  H   HCH2  0   0.238  22.4516  23.2008  -34.5171
 TKP  H33  H   HCR6  0   0.271  23.0030  22.9573  -36.6678
 TKP  H34  H   HCR6  0   0.277  26.5629  21.5907  -38.6044
 TKP  H35  H   HCR6  0   0.266  27.9175  22.9394  -37.0348
 TKP  H36  H   HCR6  0   0.259  26.8495  24.2765  -35.2951
 TKP  H37  H   HNH1  0   0.400  25.3602  20.9439  -32.3647
 TKP  H28  H   HCH1  0   0.266  23.0987  19.3705  -31.4149
 TKP  H29  H   HCH2  0   0.248  24.9503  18.2390  -30.0683
 TKP  H30  H   HCH2  0   0.246  26.0861  19.3418  -30.8137
 TKP  H31  H   HCH1  0   0.219  25.2735  18.4549  -33.0898
 TKP  H2   H   HCH2  0   0.208  24.0152  16.3527  -31.2824
 TKP  H1   H   HCH2  0   0.230  23.1286  17.4511  -32.3238
 TKP  H8   H   HCH2  0   0.227  23.3488  15.2204  -33.3758
 TKP  H7   H   HCH2  0   0.209  24.1610  16.4443  -34.3335
 TKP  H4   H   HCH2  0   0.226  25.6076  14.4519  -34.1415
 TKP  H3   H   HCH2  0   0.208  25.5030  14.5081  -32.3917
 TKP  H6   H   HCH2  0   0.209  26.7589  16.6381  -34.1810
 TKP  H5   H   HCH2  0   0.226  27.6331  15.5269  -33.1433
 TKP  H9   H   HCH2  0   0.207  26.5971  16.5381  -31.1314
 TKP  H10  H   HCH2  0   0.226  27.4116  17.7681  -32.0826
 TKP  H14  H   HCH2  0   0.232  21.0434  24.6327  -30.5259
 TKP  H15  H   HCH2  0   0.250  20.8912  25.5580  -29.0293
 TKP  H16  H   HCH2  0   0.240  21.7009  23.7540  -27.6877
 TKP  H17  H   HCH2  0   0.258  22.6129  23.4136  -29.1589
 TKP  H32  H   HCH1  0   0.292  21.0038  21.7956  -29.8947
 TKP  H12  H   HCH2  0   0.243  20.7036  21.5882  -26.8616
 TKP  H13  H   HCH2  0   0.237  20.2512  20.3516  -28.0200
 TKP  H11  H   HCH1  0   0.263  23.0684  21.4213  -27.5110
 TKP  H38  H   HNH1  0   0.394  22.2239  19.3865  -29.4762
 TKP  H18  H   HCH2  0   0.203  22.1394  19.9404  -25.7643
 TKP  H19  H   HCH2  0   0.192  21.7939  18.7111  -26.9809
 TKP  H40  H   HOH1  0   0.455  23.8601  18.3671  -26.0119
 TKP  H39  H   HNH1  0   0.395  18.6143  24.6122  -29.5239
 TKP  O24  O   O     0  -0.499  18.3310  22.1088  -28.8621

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 TKP  C34  C35  aromatic  1.385  0.020  1.385
 TKP  C34  C32  aromatic  1.386  0.020  1.386
 TKP  C35  C36  aromatic  1.390  0.020  1.390
 TKP  CL3  C32  single    1.737  0.020  1.737
 TKP  C32  C31  aromatic  1.383  0.020  1.383
 TKP  C36  C30  aromatic  1.391  0.020  1.391
 TKP  C31  C30  aromatic  1.396  0.020  1.396
 TKP  C30  C02  single    1.525  0.020  1.525
 TKP  C01  C02  single    1.534  0.020  1.534
 TKP  C02  C29  single    1.529  0.020  1.529
 TKP  C02  C03  single    1.529  0.020  1.529
 TKP  C03  O04  single    1.423  0.020  1.423
 TKP  C11  C12  single    1.525  0.020  1.525
 TKP  C11  C10  single    1.525  0.020  1.525
 TKP  O04  C05  single    1.334  0.020  1.334
 TKP  C12  C13  single    1.525  0.020  1.525
 TKP  C05  O28  double    1.214  0.020  1.214
 TKP  C05  N06  single    1.348  0.020  1.348
 TKP  C10  C09  single    1.529  0.020  1.529
 TKP  C13  C14  single    1.526  0.020  1.526
 TKP  C09  C14  single    1.529  0.020  1.529
 TKP  C09  C08  single    1.529  0.020  1.529
 TKP  N06  C07  single    1.440  0.020  1.440
 TKP  C07  C08  single    1.529  0.020  1.529
 TKP  C07  C15  single    1.530  0.020  1.530
 TKP  C15  N16  single    1.339  0.020  1.339
 TKP  C15  O27  double    1.221  0.020  1.221
 TKP  O24  C20  double    1.221  0.020  1.221
 TKP  C20  C19  single    1.520  0.020  1.520
 TKP  C20  N21  single    1.343  0.020  1.343
 TKP  N16  C17  single    1.446  0.020  1.446
 TKP  C19  C23  single    1.528  0.020  1.528
 TKP  C19  C18  single    1.519  0.020  1.519
 TKP  N21  C22  single    1.448  0.020  1.448
 TKP  C22  C23  single    1.529  0.020  1.529
 TKP  C18  C17  single    1.529  0.020  1.529
 TKP  C17  C25  single    1.521  0.020  1.521
 TKP  C25  O26  single    1.406  0.020  1.406
 TKP  C10  H1   single    0.970  0.020  1.090
 TKP  C10  H2   single    0.970  0.020  1.090
 TKP  C12  H3   single    0.970  0.020  1.090
 TKP  C12  H4   single    0.970  0.020  1.090
 TKP  C13  H5   single    0.970  0.020  1.090
 TKP  C13  H6   single    0.970  0.020  1.090
 TKP  C11  H7   single    0.970  0.020  1.090
 TKP  C11  H8   single    0.970  0.020  1.090
 TKP  C14  H9   single    0.970  0.020  1.090
 TKP  C14  H10  single    0.970  0.020  1.090
 TKP  C17  H11  single    0.970  0.020  1.090
 TKP  C18  H12  single    0.970  0.020  1.090
 TKP  C18  H13  single    0.970  0.020  1.090
 TKP  C22  H14  single    0.970  0.020  1.090
 TKP  C22  H15  single    0.970  0.020  1.090
 TKP  C23  H16  single    0.970  0.020  1.090
 TKP  C23  H17  single    0.970  0.020  1.090
 TKP  C25  H18  single    0.970  0.020  1.090
 TKP  C25  H19  single    0.970  0.020  1.090
 TKP  C29  H20  single    0.970  0.020  1.090
 TKP  C29  H21  single    0.970  0.020  1.090
 TKP  C29  H22  single    0.970  0.020  1.090
 TKP  C01  H23  single    0.970  0.020  1.090
 TKP  C01  H24  single    0.970  0.020  1.090
 TKP  C01  H25  single    0.970  0.020  1.090
 TKP  C03  H26  single    0.970  0.020  1.090
 TKP  C03  H27  single    0.970  0.020  1.090
 TKP  C07  H28  single    0.970  0.020  1.090
 TKP  C08  H29  single    0.970  0.020  1.090
 TKP  C08  H30  single    0.970  0.020  1.090
 TKP  C09  H31  single    0.970  0.020  1.090
 TKP  C19  H32  single    0.970  0.020  1.090
 TKP  C31  H33  single    0.930  0.020  1.080
 TKP  C34  H34  single    0.930  0.020  1.080
 TKP  C35  H35  single    0.930  0.020  1.080
 TKP  C36  H36  single    0.930  0.020  1.080
 TKP  N06  H37  single    0.860  0.020  1.020
 TKP  N16  H38  single    0.860  0.020  1.020
 TKP  N21  H39  single    0.860  0.020  1.020
 TKP  O26  H40  single    0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 TKP  H22  C29  H21  108.01  3.000
 TKP  H22  C29  H20  107.15  3.000
 TKP  H21  C29  H20  107.77  3.000
 TKP  H22  C29  C02  111.54  3.000
 TKP  H21  C29  C02  112.65  3.000
 TKP  H20  C29  C02  109.49  3.000
 TKP  H25  C01  H24  107.76  3.000
 TKP  H25  C01  H23  107.71  3.000
 TKP  H24  C01  H23  107.85  3.000
 TKP  H25  C01  C02  112.17  3.000
 TKP  H24  C01  C02  110.49  3.000
 TKP  H23  C01  C02  110.70  3.000
 TKP  C30  C02  C03  109.56  3.000
 TKP  C03  C02  C01  107.20  3.000
 TKP  C30  C02  C01  109.43  3.000
 TKP  C03  C02  C29  109.25  3.000
 TKP  C01  C02  C29  108.47  3.000
 TKP  C30  C02  C29  112.77  3.000
 TKP  H27  C03  H26  107.65  3.000
 TKP  H27  C03  O04  110.17  3.000
 TKP  H26  C03  O04  110.61  3.000
 TKP  H27  C03  C02  110.88  3.000
 TKP  H26  C03  C02  109.47  3.000
 TKP  O04  C03  C02  108.06  3.000
 TKP  N06  C05  O28  124.52  3.000
 TKP  N06  C05  O04  111.24  3.000
 TKP  O28  C05  O04  124.22  3.000
 TKP  C36  C30  C31  118.01  3.000
 TKP  C31  C30  C02  119.25  3.000
 TKP  C36  C30  C02  122.75  3.000
 TKP  H33  C31  C32  119.02  3.000
 TKP  H33  C31  C30  120.60  3.000
 TKP  C32  C31  C30  120.38  3.000
 TKP  CL3  C32  C34  119.25  3.000
 TKP  CL3  C32  C31  119.06  3.000
 TKP  C34  C32  C31  121.69  3.000
 TKP  H34  C34  C35  121.03  3.000
 TKP  H34  C34  C32  120.99  3.000
 TKP  C35  C34  C32  117.98  3.000
 TKP  H35  C35  C36  119.71  3.000
 TKP  H35  C35  C34  119.38  3.000
 TKP  C36  C35  C34  120.91  3.000
 TKP  H36  C36  C35  118.43  3.000
 TKP  H36  C36  C30  120.55  3.000
 TKP  C35  C36  C30  121.02  3.000
 TKP  C05  O04  C03  117.44  3.000
 TKP  H37  N06  C07  118.44  3.000
 TKP  H37  N06  C05  118.52  3.000
 TKP  C07  N06  C05  120.45  3.000
 TKP  H28  C07  C08  109.35  3.000
 TKP  H28  C07  C15  109.14  3.000
 TKP  C08  C07  C15  109.68  3.000
 TKP  H28  C07  N06  108.47  3.000
 TKP  C15  C07  N06  110.40  3.000
 TKP  C08  C07  N06  109.77  3.000
 TKP  N16  C15  O27  124.79  3.000
 TKP  O27  C15  C07  120.98  3.000
 TKP  N16  C15  C07  114.22  3.000
 TKP  H30  C08  H29  106.06  3.000
 TKP  H30  C08  C09  110.18  3.000
 TKP  H29  C08  C09  108.94  3.000
 TKP  H30  C08  C07  108.52  3.000
 TKP  H29  C08  C07  108.71  3.000
 TKP  C09  C08  C07  114.12  3.000
 TKP  H31  C09  C14  107.72  3.000
 TKP  H31  C09  C10  108.36  3.000
 TKP  C14  C09  C10  109.94  3.000
 TKP  H31  C09  C08  108.70  3.000
 TKP  C14  C09  C08  110.40  3.000
 TKP  C10  C09  C08  111.61  3.000
 TKP  H1   C10  H2   106.43  3.000
 TKP  H2   C10  C11  109.22  3.000
 TKP  H1   C10  C11  109.72  3.000
 TKP  H2   C10  C09  108.38  3.000
 TKP  H1   C10  C09  110.69  3.000
 TKP  C11  C10  C09  112.22  3.000
 TKP  H7   C11  H8   106.50  3.000
 TKP  H8   C11  C12  110.50  3.000
 TKP  H7   C11  C12  109.23  3.000
 TKP  H8   C11  C10  109.90  3.000
 TKP  H7   C11  C10  109.42  3.000
 TKP  C12  C11  C10  111.17  3.000
 TKP  H3   C12  H4   106.54  3.000
 TKP  H4   C12  C13  110.37  3.000
 TKP  H3   C12  C13  109.37  3.000
 TKP  H4   C12  C11  110.36  3.000
 TKP  H3   C12  C11  109.33  3.000
 TKP  C13  C12  C11  110.78  3.000
 TKP  H5   C13  H6   106.52  3.000
 TKP  H6   C13  C14  109.10  3.000
 TKP  H5   C13  C14  110.15  3.000
 TKP  H6   C13  C12  109.07  3.000
 TKP  H5   C13  C12  110.47  3.000
 TKP  C14  C13  C12  111.40  3.000
 TKP  H10  C14  H9   106.49  3.000
 TKP  H10  C14  C13  110.10  3.000
 TKP  H9   C14  C13  109.46  3.000
 TKP  H10  C14  C09  109.84  3.000
 TKP  H9   C14  C09  108.92  3.000
 TKP  C13  C14  C09  111.87  3.000
 TKP  C19  C20  N21  107.41  3.000
 TKP  N21  C20  O24  126.13  3.000
 TKP  C19  C20  O24  126.45  3.000
 TKP  H39  N21  C22  122.71  3.000
 TKP  H39  N21  C20  122.09  3.000
 TKP  C22  N21  C20  114.39  3.000
 TKP  H15  C22  H14  107.93  3.000
 TKP  H15  C22  C23  112.93  3.000
 TKP  H14  C22  C23  111.49  3.000
 TKP  H15  C22  N21  111.18  3.000
 TKP  H14  C22  N21  111.19  3.000
 TKP  C23  C22  N21  102.13  3.000
 TKP  H17  C23  H16  107.96  3.000
 TKP  H17  C23  C19  113.16  3.000
 TKP  H16  C23  C19  110.00  3.000
 TKP  H17  C23  C22  112.33  3.000
 TKP  H16  C23  C22  109.89  3.000
 TKP  C19  C23  C22  103.46  3.000
 TKP  H32  C19  C18  109.32  3.000
 TKP  H32  C19  C23  108.37  3.000
 TKP  C18  C19  C23  116.18  3.000
 TKP  H32  C19  C20  105.98  3.000
 TKP  C18  C19  C20  113.22  3.000
 TKP  C23  C19  C20  103.14  3.000
 TKP  H13  C18  H12  106.48  3.000
 TKP  H13  C18  C17  109.63  3.000
 TKP  H12  C18  C17  108.43  3.000
 TKP  H13  C18  C19  109.34  3.000
 TKP  H12  C18  C19  109.74  3.000
 TKP  C17  C18  C19  113.01  3.000
 TKP  H11  C17  C25  108.45  3.000
 TKP  H11  C17  N16  107.12  3.000
 TKP  C25  C17  N16  110.60  3.000
 TKP  H11  C17  C18  109.28  3.000
 TKP  C25  C17  C18  110.56  3.000
 TKP  N16  C17  C18  110.74  3.000
 TKP  H38  N16  C17  116.80  3.000
 TKP  H38  N16  C15  117.87  3.000
 TKP  C17  N16  C15  125.23  3.000
 TKP  H19  C25  H18  106.81  3.000
 TKP  H19  C25  O26  111.77  3.000
 TKP  H18  C25  O26  111.96  3.000
 TKP  H19  C25  C17  108.97  3.000
 TKP  H18  C25  C17  108.30  3.000
 TKP  O26  C25  C17  108.94  3.000
 TKP  H40  O26  C25  108.18  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 TKP  CONST_01  C34  C35  C36  C30    0.00   0.0  0
 TKP  CONST_02  C34  C32  C31  C30    0.00   0.0  0
 TKP  CONST_03  C35  C34  C32  C31    0.00   0.0  0
 TKP  CONST_04  C35  C36  C30  C31    0.00   0.0  0
 TKP  CONST_05  C36  C35  C34  C32    0.00   0.0  0
 TKP  CONST_06  C36  C30  C31  C32    0.00   0.0  0
 TKP  CONST_07  C19  C20  N21  C22    0.00   0.0  0
 TKP  CONST_08  C35  C36  C30  C02  180.00   0.0  0
 TKP  CONST_09  C32  C31  C30  C02  180.00   0.0  0
 TKP  CONST_10  CL3  C32  C31  C30  180.00   0.0  0
 TKP  CONST_11  CL3  C32  C34  C35  180.00   0.0  0
 TKP  CONST_12  C22  N21  C20  O24  180.00   0.0  0
 TKP  CONST_13  H35  C35  C36  C30  180.00   0.0  0
 TKP  CONST_14  H34  C34  C32  C31  180.00   0.0  0
 TKP  CONST_15  H36  C36  C30  C31  180.00   0.0  0
 TKP  CONST_16  H33  C31  C32  C34  180.00   0.0  0
 TKP  CONST_17  H39  N21  C20  C19  180.00   0.0  0
 TKP  CONST_18  C17  N16  C15  C07  180.00   0.0  0
 TKP  CONST_19  C17  N16  C15  O27    0.00   0.0  0
 TKP  CONST_20  H38  N16  C15  C07    0.00   0.0  0
 TKP  Var_01    C12  C11  C10  C09   55.79  30.0  1
 TKP  Var_02    C12  C13  C14  C09  -56.02  30.0  1
 TKP  Var_03    C13  C12  C11  C10  -55.26  30.0  1
 TKP  Var_04    C14  C13  C12  C11   55.54  30.0  1
 TKP  Var_05    C23  C22  N21  C20  -20.13  30.0  1
 TKP  Var_06    C19  C23  C22  N21   29.31  30.0  1
 TKP  Var_07    C36  C30  C02  C29   -0.90  30.0  3
 TKP  Var_08    O04  C03  C02  C30   56.56  30.0  3
 TKP  Var_09    H23  C01  C02  C30  178.61  30.0  3
 TKP  Var_10    H20  C29  C02  C30  179.88  30.0  3
 TKP  Var_11    O28  C05  O04  C03   -2.15  30.0  3
 TKP  Var_12    C07  N06  C05  O04  171.41  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 TKP  chir_01  C07  N06  C08  C15  negativ
 TKP  chir_02  C09  C08  C14  C10  negativ
 TKP  chir_03  C19  C20  C23  C18  negativ
 TKP  chir_04  C17  N16  C25  C18  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 TKP  plan-1  C02  0.020
 TKP  plan-1  C30  0.020
 TKP  plan-1  C31  0.020
 TKP  plan-1  C32  0.020
 TKP  plan-1  C34  0.020
 TKP  plan-1  C35  0.020
 TKP  plan-1  C36  0.020
 TKP  plan-1  CL3  0.020
 TKP  plan-1  H33  0.020
 TKP  plan-1  H34  0.020
 TKP  plan-1  H35  0.020
 TKP  plan-1  H36  0.020
 TKP  plan-2  C07  0.020
 TKP  plan-2  C15  0.020
 TKP  plan-2  O27  0.020
 TKP  plan-2  C17  0.020
 TKP  plan-2  N16  0.020
 TKP  plan-2  H38  0.020
 TKP  plan-3  C20  0.020
 TKP  plan-3  N21  0.020
 TKP  plan-3  C22  0.020
 TKP  plan-3  C19  0.020
 TKP  plan-3  H39  0.020
 TKP  plan-3  O24  0.020
 TKP  plan-4  C05  0.020
 TKP  plan-4  O04  0.020
 TKP  plan-4  O28  0.020
 TKP  plan-4  N06  0.020

